1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane

C21H34F2O — CID 130414636

IUPAC1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
SMILESCOC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1
InChIInChI=1S/C21H34F2O/c1-24-20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-15(3-5-16)14-21(22)23/h14-20H,2-13H2,1H3
InChIKeyXAUQIYOBCGYNRJ-UHFFFAOYSA-N
MW340.50 g/mol
LogP6.58
Rot. Bonds4

About 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane

1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane (PubChem CID 130414636) has the molecular formula C21H34F2O and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
PubChem CID130414636
Molecular FormulaC21H34F2O
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
SMILESCOC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1
InChIInChI=1S/C21H34F2O/c1-24-20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-15(3-5-16)14-21(22)23/h14-20H,2-13H2,1H3
InChIKeyXAUQIYOBCGYNRJ-UHFFFAOYSA-N
XLogP6.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane (CID 130414636) is 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane is COC1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is XAUQIYOBCGYNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O/c1-24-20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-15(3-5-16)14-21(22)23/h14-20H,2-13H2,1H3.
What are the key properties of 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane?
1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 340.50 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 130414636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).